2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

C16H11ClN4OS — CID 135467361

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nc3ccc(Cl)cc3[nH]2)nc2ccccc12
InChIInChI=1S/C16H11ClN4OS/c17-9-5-6-12-13(7-9)20-16(19-12)23-8-14-18-11-4-2-1-3-10(11)15(22)21-14/h1-7H,8H2,(H,19,20)(H,18,21,22)
InChIKeyLCRIHBFESMAZSA-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.75
Rot. Bonds3

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135467361) has the molecular formula C16H11ClN4OS and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135467361
Molecular FormulaC16H11ClN4OS
Molecular Weight342.81 g/mol
Exact Mass342.03
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2nc3ccc(Cl)cc3[nH]2)nc2ccccc12
InChIInChI=1S/C16H11ClN4OS/c17-9-5-6-12-13(7-9)20-16(19-12)23-8-14-18-11-4-2-1-3-10(11)15(22)21-14/h1-7H,8H2,(H,19,20)(H,18,21,22)
InChIKeyLCRIHBFESMAZSA-UHFFFAOYSA-N
XLogP3.75
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methylquinazolin-4-one
CID 34173298
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
CID 135729485
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
6-chloro-2-[(2,5-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135713984
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 653645
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135413027
7-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135722556
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-6-chloro-3H-quinazolin-4-one
CID 135568722
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135467361) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2nc3ccc(Cl)cc3[nH]2)nc2ccccc12.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is LCRIHBFESMAZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4OS/c17-9-5-6-12-13(7-9)20-16(19-12)23-8-14-18-11-4-2-1-3-10(11)15(22)21-14/h1-7H,8H2,(H,19,20)(H,18,21,22).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 342.81 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135467361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).